3-Cyclopentyl-1-propyne - CAS 116279-08-4

Catalog:	BB003734
Product Name:	3-Cyclopentyl-1-propyne
CAS:	116279-08-4
Synonyms:	prop-2-ynylcyclopentane

Technical Data

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Computed Properties

IUPAC Name:	prop-2-ynylcyclopentane
Description:	3-Cyclopentyl-1-propyne (CAS# 116279-08-4) is a useful building block. Due to the fact that it has a terminal alkyne it can be used to explore regioselective reactions.
Molecular Weight:	108.18
Molecular Formula:	C8H12
Canonical SMILES:	C#CCC1CCCC1
InChI:	InChI=1S/C8H12/c1-2-5-8-6-3-4-7-8/h1,8H,3-7H2
InChI Key:	VBTCAHMANZTRMG-UHFFFAOYSA-N
Boiling Point:	132-134 °C (lit.)
Density:	0.827 g/mL at 25 °C (lit.)
MDL:	MFCD00041559
LogP:	2.19990

Publication Number	Title	Priority Date
WO-2021097110-A1	Therapeutic compounds and methods of use	20191113
US-2021052586-A1	Compounds and methods for treating oxalate-related diseases	20190822
WO-2021035196-A1	Compounds and methods for treating oxalate-related diseases	20190822
EP-3016934-A2	Heteroaryl compounds useful as inhibitors of sumo activating enzyme	20130702
EP-3016934-B1	Heteroaryl compounds useful as inhibitors of sumo activating enzyme	20130702

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GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P312, P303+P361+P353, P305+P351+P338, P310, P330, P370+P378, P403+P235, and P501
Signal Word:	Danger

Complexity:	98.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	108.093900383
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	108.093900383
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3